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Theoretical study of C60 as catalyst for dehydrogenation in LiBH4
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Physics Department, Virginia Commonwealth University, Richmond, VA 23284, USA .
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
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2011 (English)In: Nanotechnology, ISSN 0957-4484, E-ISSN 1361-6528, Vol. 22, no 33, 335401Article in journal (Refereed) Published
Abstract [en]

Complex light metal hydrides possess many properties which make them attractive as a storage medium for hydrogen, but typically catalysts are required to lower the hydrogen desorption temperature and to facilitate hydrogen uptake in the form of a reversible reaction. The overwhelming focus in the search for catalysing agents has been on compounds containing titanium, but the precise mechanism of their actions remains somewhat obscure. A recent experiment has now shown that fullerenes (C60) can also act as catalysts for both hydrogen uptake and release in lithium borohydride (LiBH4). In an effort to understand the involved mechanism, we have employed density functional theory to carry out a detailed study of the interaction between this complex metal hydride and the carbon nanomaterial. Considering a stepwise reduction of the hydrogen content in LiBH4, we find that the presence of C60 can lead to a substantial reduction of the involved H-removal energies. This effect is explained as a consequence of the interaction between the BHx complex and the C60 entity.

Place, publisher, year, edition, pages
UK: Institute of Physics , 2011. Vol. 22, no 33, 335401
Keyword [en]
Structure of fullerenes and related hollow molecular clusters, Adsorption kinetics, Catalytic methods, Direct energy conversion and storage, Density functional theory, local density approximation, gradient and other corrections
National Category
Condensed Matter Physics
Research subject
Physics with spec. in Atomic, Molecular and Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-156655DOI: 10.1088/0957-4484/22/33/335401ISI: 000293163400007OAI: oai:DiVA.org:uu-156655DiVA: diva2:432771
Funder
Swedish Research Council, 621–2009-3628
Available from: 2011-08-05 Created: 2011-08-05 Last updated: 2017-12-08Bibliographically approved

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Scheicher, Ralph H.Ahuja, Rajeev

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